GENERAL INFO

Title: 000247802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClN3O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1239.08896329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5114 2.3238 2.2211 4.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6634 -114.5969 -120.1418 4.8630 -0.0309 -2.8226

JOB |

Energies

Energy Value Units
SCF Done: -1239.08898224 Eh
Zero-point correction 0.230826 Eh
Thermal correction to Energy 0.247805 Eh
Thermal correction to Enthalpy 0.248749 Eh
Thermal correction to Gibbs Free Energy 0.183597 Eh
Sum of electronic and zero-point Energies -1238.858157 Eh
Sum of electronic and thermal Energies -1238.841178 Eh
Sum of electronic and thermal Enthalpies -1238.840234 Eh
Sum of electronic and thermal Free Energies -1238.905385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6763 1.9765 2.3604 4.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1414 -114.1960 -120.9201 5.6040 1.3896 -3.2579

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